GENERAL INFO

Title: 000128286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.282241946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 2.8941 1.1904 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2762 -66.8974 -60.4724 4.1648 3.3533 4.1892

JOB |

Energies

Energy Value Units
SCF Done: -480.282245874 Eh
Zero-point correction 0.214055 Eh
Thermal correction to Energy 0.227165 Eh
Thermal correction to Enthalpy 0.228110 Eh
Thermal correction to Gibbs Free Energy 0.173969 Eh
Sum of electronic and zero-point Energies -480.068191 Eh
Sum of electronic and thermal Energies -480.055081 Eh
Sum of electronic and thermal Enthalpies -480.054136 Eh
Sum of electronic and thermal Free Energies -480.108277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 2.9002 -1.1721 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1459 -67.0005 -60.6598 -4.3474 3.2507 -4.0186

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